Detailed information for compound 1397375

Basic information

Technical information
  • TDR Targets ID: 1397375
  • Name: 1-naphthalen-2-ylpentane-1,4-dione
  • MW: 226.27 | Formula: C15H14O2
  • H donors: 0 H acceptors: 2 LogP: 2.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)CCC(=O)c1ccc2c(c1)cccc2
  • InChi: 1S/C15H14O2/c1-11(16)6-9-15(17)14-8-7-12-4-2-3-5-13(12)10-14/h2-5,7-8,10H,6,9H2,1H3
  • InChiKey: LDLFCZYWHIIMJZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2-naphthyl)pentane-1,4-dione
  • AE-562/12222425
  • 1-(2-naphthyl)-1,4-pentanedione
  • MLS000698376
  • SMR000224782
  • ZINC00345662

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0082 0.0232 0.0538
Mycobacterium leprae Conserved hypothetical protein 0.0061 0.0004 0.5
Brugia malayi cytochrome P450 0.0061 0.0004 0.0011
Echinococcus granulosus hyperpolarization activated cyclic 0.0082 0.0232 0.0596
Schistosoma mansoni voltage-gated potassium channel 0.0065 0.0052 0.0112
Brugia malayi Cytochrome P450 family protein 0.0091 0.0331 0.0864
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2367 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0082 0.0232 0.0596
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0412 0.3828 0.3826
Loa Loa (eye worm) hypothetical protein 0.0082 0.0232 0.0606
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0385 0.3533 1
Leishmania major cytochrome p450-like protein 0.0091 0.0331 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0082 0.0232 0.0538
Loa Loa (eye worm) RNA binding protein 0.0076 0.0177 0.0463
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0177 0.0463
Brugia malayi Cytochrome P450 family protein 0.0061 0.0004 0.0011
Schistosoma mansoni voltage-gated potassium channel 0.0082 0.0232 0.0538
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0082 0.0232 0.0228
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0119 0.0644 0.1682
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0177 0.0463
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0082 0.0232 0.0228
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0082 0.0232 0.0538
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0082 0.0232 0.0606
Schistosoma mansoni voltage-gated potassium channel 0.045 0.424 1
Brugia malayi RNA binding protein 0.0076 0.0177 0.0463
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0119 0.0644 0.064
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0177 0.0409
Echinococcus multilocularis hyperpolarization activated cyclic 0.0082 0.0232 0.0228
Trypanosoma brucei cytochrome P450, putative 0.0091 0.0331 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0091 0.0331 0.0864
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0177 0.0409
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0091 0.0331 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0385 0.3533 1
Trypanosoma cruzi cytochrome P450, putative 0.0091 0.0331 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0191 0.1426 0.3725
Schistosoma mansoni voltage-gated potassium channel 0.0119 0.0644 0.151
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0177 0.0409
Schistosoma mansoni voltage-gated potassium channel 0.045 0.424 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0082 0.0232 0.0596
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0412 0.3828 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0082 0.0232 0.0538
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0177 0.0409
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0082 0.0232 0.0538
Schistosoma mansoni 60S ribosomal protein L21 0.0065 0.0052 0.0112
Schistosoma mansoni voltage-gated potassium channel 0.0119 0.0644 0.151
Echinococcus granulosus voltage gated potassium channel 0.0119 0.0644 0.1673
Echinococcus multilocularis hyperpolarization activated cyclic 0.0082 0.0232 0.0228
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0082 0.0232 0.0596
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0412 0.3828 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0644 0.1682
Brugia malayi Cytochrome P450 family protein 0.0191 0.1426 0.3725
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0082 0.0232 0.0596
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0082 0.0232 0.0606
Trypanosoma cruzi cytochrome P450, putative 0.0091 0.0331 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0091 0.0331 0.0864
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0177 0.0409
Echinococcus granulosus tar DNA binding protein 0.0076 0.0177 0.0453
Brugia malayi TAR-binding protein 0.0076 0.0177 0.0463
Brugia malayi Cytochrome P450 family protein 0.0091 0.0331 0.0864
Echinococcus granulosus hyperpolarization activated cyclic 0.0082 0.0232 0.0596
Loa Loa (eye worm) CYP4Cod1 0.0091 0.0331 0.0864
Brugia malayi Cyclic-nucleotide gated cation channel 0.0082 0.0232 0.0606
Echinococcus multilocularis voltage gated potassium channel 0.0119 0.0644 0.064
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0119 0.0644 0.1673
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0082 0.0232 0.0228
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0177 0.0463
Mycobacterium leprae putative cytochrome p450 0.0061 0.0004 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0177 0.0173
Toxoplasma gondii cytochrome p450 superfamily protein 0.0061 0.0004 0.5
Loa Loa (eye worm) cytochrome P450 0.0061 0.0004 0.0011
Loa Loa (eye worm) hypothetical protein 0.0358 0.3236 0.8453
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0412 0.3828 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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